Information card for entry 7061291

Structure parameters

• Formula: C16 H14 Mn N4 O6
• Calculated formula: C16 H14 Mn N4 O6
• Title of publication: Structural topologies involving energetically significant antiparallel π-stacking and unconventional N(nitrile)⋯π(fumarate) contacts in dinuclear Zn(ii) and polymeric Mn(ii) compounds: antiproliferative evaluation and theoretical studies
• Authors of publication: Sharma, Pranay; Baishya, Trishnajyoti; Gomila, Rosa M.; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Das, Jumi; Bhattacharyya, Manjit K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 5296 - 5311
• a: 8.1469 ± 0.0002 Å
• b: 9.2011 ± 0.0003 Å
• c: 12.4602 ± 0.0004 Å
• α: 91.826 ± 0.001°
• β: 94.303 ± 0.001°
• γ: 104.442 ± 0.001°
• Cell volume: 900.72 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No